### CuB complex, 3 His ligands and 1 water ligands are included - Yifan

CONFLIST CUB        CUBBK CUB1W CUB2W CUB2I CUB1H CUB2H 

NATOM    CUBBK      0
NATOM    CUB1W      36
NATOM    CUB2W      36
NATOM    CUB2I      35
NATOM    CUB1H      35
NATOM    CUB2H      35

IATOM    CUB1W CU   0
IATOM    CUB1W  O   1
IATOM    CUB1W 1H   2
IATOM    CUB1W 2H   3
IATOM    CUB1W aCB  4
IATOM    CUB1W 1HB  5
IATOM    CUB1W 2HB  6
IATOM    CUB1W aCG  7
IATOM    CUB1W aND1 8
IATOM    CUB1W aCE1 9
IATOM    CUB1W aHE1 10
IATOM    CUB1W aNE2 11
IATOM    CUB1W aCD2 12
IATOM    CUB1W aHD2 13
IATOM    CUB1W bCB  14
IATOM    CUB1W 3HB  15
IATOM    CUB1W 4HB  16
IATOM    CUB1W bCG  17
IATOM    CUB1W bND1 18
IATOM    CUB1W bHD1 19
IATOM    CUB1W bCE1 20
IATOM    CUB1W bHE1 21
IATOM    CUB1W bNE2 22
IATOM    CUB1W bCD2 23
IATOM    CUB1W bHD2 24
IATOM    CUB1W cCB  25
IATOM    CUB1W 5HB  26
IATOM    CUB1W 6HB  27
IATOM    CUB1W cCG  28
IATOM    CUB1W cND1 29
IATOM    CUB1W cHD1 30
IATOM    CUB1W cCE1 31
IATOM    CUB1W cHE1 32
IATOM    CUB1W cNE2 33
IATOM    CUB1W cCD2 34
IATOM    CUB1W cHD2 35

IATOM    CUB2W CU   0
IATOM    CUB2W  O   1
IATOM    CUB2W 1H   2
IATOM    CUB2W 2H   3
IATOM    CUB2W aCB  4
IATOM    CUB2W 1HB  5
IATOM    CUB2W 2HB  6
IATOM    CUB2W aCG  7
IATOM    CUB2W aND1 8
IATOM    CUB2W aCE1 9
IATOM    CUB2W aHE1 10
IATOM    CUB2W aNE2 11
IATOM    CUB2W aCD2 12
IATOM    CUB2W aHD2 13
IATOM    CUB2W bCB  14
IATOM    CUB2W 3HB  15
IATOM    CUB2W 4HB  16
IATOM    CUB2W bCG  17
IATOM    CUB2W bND1 18
IATOM    CUB2W bHD1 19
IATOM    CUB2W bCE1 20
IATOM    CUB2W bHE1 21
IATOM    CUB2W bNE2 22
IATOM    CUB2W bCD2 23
IATOM    CUB2W bHD2 24
IATOM    CUB2W cCB  25
IATOM    CUB2W 5HB  26
IATOM    CUB2W 6HB  27
IATOM    CUB2W cCG  28
IATOM    CUB2W cND1 29
IATOM    CUB2W cHD1 30
IATOM    CUB2W cCE1 31
IATOM    CUB2W cHE1 32
IATOM    CUB2W cNE2 33
IATOM    CUB2W cCD2 34
IATOM    CUB2W cHD2 35

IATOM    CUB2I CU   0
IATOM    CUB2I  O   1
IATOM    CUB2I 1H   2
IATOM    CUB2I 2H   3
IATOM    CUB2I aCB  4
IATOM    CUB2I 1HB  5
IATOM    CUB2I 2HB  6
IATOM    CUB2I aCG  7
IATOM    CUB2I aND1 8
IATOM    CUB2I aCE1 9
IATOM    CUB2I aHE1 10
IATOM    CUB2I aNE2 11
IATOM    CUB2I aCD2 12
IATOM    CUB2I aHD2 13
IATOM    CUB2I bCB  14
IATOM    CUB2I 3HB  15
IATOM    CUB2I 4HB  16
IATOM    CUB2I bCG  17
IATOM    CUB2I bND1 18
IATOM    CUB2I bHD1 19
IATOM    CUB2I bCE1 20
IATOM    CUB2I bHE1 21
IATOM    CUB2I bNE2 22
IATOM    CUB2I bCD2 23
IATOM    CUB2I bHD2 24
IATOM    CUB2I cCB  25
IATOM    CUB2I 5HB  26
IATOM    CUB2I 6HB  27
IATOM    CUB2I cCG  28
IATOM    CUB2I cND1 29
IATOM    CUB2I cCE1 30
IATOM    CUB2I cHE1 31
IATOM    CUB2I cNE2 32
IATOM    CUB2I cCD2 33
IATOM    CUB2I cHD2 34

IATOM    CUB1H CU   0
IATOM    CUB1H  O   1
IATOM    CUB1H  H   2
IATOM    CUB1H aCB  3
IATOM    CUB1H 1HB  4
IATOM    CUB1H 2HB  5
IATOM    CUB1H aCG  6
IATOM    CUB1H aND1 7
IATOM    CUB1H aCE1 8
IATOM    CUB1H aHE1 9
IATOM    CUB1H aNE2 10
IATOM    CUB1H aCD2 11
IATOM    CUB1H aHD2 12
IATOM    CUB1H bCB  13
IATOM    CUB1H 3HB  14
IATOM    CUB1H 4HB  15
IATOM    CUB1H bCG  16
IATOM    CUB1H bND1 17
IATOM    CUB1H bHD1 18
IATOM    CUB1H bCE1 19
IATOM    CUB1H bHE1 20
IATOM    CUB1H bNE2 21
IATOM    CUB1H bCD2 22
IATOM    CUB1H bHD2 23
IATOM    CUB1H cCB  24
IATOM    CUB1H 5HB  25
IATOM    CUB1H 6HB  26
IATOM    CUB1H cCG  27
IATOM    CUB1H cND1 28
IATOM    CUB1H cHD1 29
IATOM    CUB1H cCE1 30
IATOM    CUB1H cHE1 31
IATOM    CUB1H cNE2 32
IATOM    CUB1H cCD2 33
IATOM    CUB1H cHD2 34

IATOM    CUB2H CU   0
IATOM    CUB2H  O   1
IATOM    CUB2H  H   2
IATOM    CUB2H aCB  3
IATOM    CUB2H 1HB  4
IATOM    CUB2H 2HB  5
IATOM    CUB2H aCG  6
IATOM    CUB2H aND1 7
IATOM    CUB2H aCE1 8
IATOM    CUB2H aHE1 9
IATOM    CUB2H aNE2 10
IATOM    CUB2H aCD2 11
IATOM    CUB2H aHD2 12
IATOM    CUB2H bCB  13
IATOM    CUB2H 3HB  14
IATOM    CUB2H 4HB  15
IATOM    CUB2H bCG  16
IATOM    CUB2H bND1 17
IATOM    CUB2H bHD1 18
IATOM    CUB2H bCE1 19
IATOM    CUB2H bHE1 20
IATOM    CUB2H bNE2 21
IATOM    CUB2H bCD2 22
IATOM    CUB2H bHD2 23
IATOM    CUB2H cCB  24
IATOM    CUB2H 5HB  25
IATOM    CUB2H 6HB  26
IATOM    CUB2H cCG  27
IATOM    CUB2H cND1 28
IATOM    CUB2H cHD1 29
IATOM    CUB2H cCE1 30
IATOM    CUB2H cHE1 31
IATOM    CUB2H cNE2 32
IATOM    CUB2H cCD2 33
IATOM    CUB2H cHD2 34

ATOMNAME CUB1W    0 CU  
ATOMNAME CUB1W    1  O  
ATOMNAME CUB1W    2 1H  
ATOMNAME CUB1W    3 2H  
ATOMNAME CUB1W    4 aCB 
ATOMNAME CUB1W    5 1HB 
ATOMNAME CUB1W    6 2HB 
ATOMNAME CUB1W    7 aCG 
ATOMNAME CUB1W    8 aND1
ATOMNAME CUB1W    9 aCE1
ATOMNAME CUB1W   10 aHE1
ATOMNAME CUB1W   11 aNE2
ATOMNAME CUB1W   12 aCD2
ATOMNAME CUB1W   13 aHD2
ATOMNAME CUB1W   14 bCB 
ATOMNAME CUB1W   15 3HB 
ATOMNAME CUB1W   16 4HB 
ATOMNAME CUB1W   17 bCG 
ATOMNAME CUB1W   18 bND1
ATOMNAME CUB1W   19 bHD1
ATOMNAME CUB1W   20 bCE1
ATOMNAME CUB1W   21 bHE1
ATOMNAME CUB1W   22 bNE2
ATOMNAME CUB1W   23 bCD2
ATOMNAME CUB1W   24 bHD2
ATOMNAME CUB1W   25 cCB 
ATOMNAME CUB1W   26 5HB 
ATOMNAME CUB1W   27 6HB 
ATOMNAME CUB1W   28 cCG 
ATOMNAME CUB1W   29 cND1
ATOMNAME CUB1W   30 cHD1
ATOMNAME CUB1W   31 cCE1
ATOMNAME CUB1W   32 cHE1
ATOMNAME CUB1W   33 cNE2
ATOMNAME CUB1W   34 cCD2
ATOMNAME CUB1W   35 cHD2

ATOMNAME CUB2W    0 CU  
ATOMNAME CUB2W    1  O  
ATOMNAME CUB2W    2 1H  
ATOMNAME CUB2W    3 2H  
ATOMNAME CUB2W    4 aCB 
ATOMNAME CUB2W    5 1HB 
ATOMNAME CUB2W    6 2HB 
ATOMNAME CUB2W    7 aCG 
ATOMNAME CUB2W    8 aND1
ATOMNAME CUB2W    9 aCE1
ATOMNAME CUB2W   10 aHE1
ATOMNAME CUB2W   11 aNE2
ATOMNAME CUB2W   12 aCD2
ATOMNAME CUB2W   13 aHD2
ATOMNAME CUB2W   14 bCB 
ATOMNAME CUB2W   15 3HB 
ATOMNAME CUB2W   16 4HB 
ATOMNAME CUB2W   17 bCG 
ATOMNAME CUB2W   18 bND1
ATOMNAME CUB2W   19 bHD1
ATOMNAME CUB2W   20 bCE1
ATOMNAME CUB2W   21 bHE1
ATOMNAME CUB2W   22 bNE2
ATOMNAME CUB2W   23 bCD2
ATOMNAME CUB2W   24 bHD2
ATOMNAME CUB2W   25 cCB 
ATOMNAME CUB2W   26 5HB 
ATOMNAME CUB2W   27 6HB 
ATOMNAME CUB2W   28 cCG 
ATOMNAME CUB2W   29 cND1
ATOMNAME CUB2W   30 cHD1
ATOMNAME CUB2W   31 cCE1
ATOMNAME CUB2W   32 cHE1
ATOMNAME CUB2W   33 cNE2
ATOMNAME CUB2W   34 cCD2
ATOMNAME CUB2W   35 cHD2

ATOMNAME CUB2I    0 CU  
ATOMNAME CUB2I    1  O  
ATOMNAME CUB2I    2 1H  
ATOMNAME CUB2I    3 2H  
ATOMNAME CUB2I    4 aCB 
ATOMNAME CUB2I    5 1HB 
ATOMNAME CUB2I    6 2HB 
ATOMNAME CUB2I    7 aCG 
ATOMNAME CUB2I    8 aND1
ATOMNAME CUB2I    9 aCE1
ATOMNAME CUB2I   10 aHE1
ATOMNAME CUB2I   11 aNE2
ATOMNAME CUB2I   12 aCD2
ATOMNAME CUB2I   13 aHD2
ATOMNAME CUB2I   14 bCB 
ATOMNAME CUB2I   15 3HB 
ATOMNAME CUB2I   16 4HB 
ATOMNAME CUB2I   17 bCG 
ATOMNAME CUB2I   18 bND1
ATOMNAME CUB2I   19 bHD1
ATOMNAME CUB2I   20 bCE1
ATOMNAME CUB2I   21 bHE1
ATOMNAME CUB2I   22 bNE2
ATOMNAME CUB2I   23 bCD2
ATOMNAME CUB2I   24 bHD2
ATOMNAME CUB2I   25 cCB 
ATOMNAME CUB2I   26 5HB 
ATOMNAME CUB2I   27 6HB 
ATOMNAME CUB2I   28 cCG 
ATOMNAME CUB2I   29 cND1
ATOMNAME CUB2I   30 cCE1
ATOMNAME CUB2I   31 cHE1
ATOMNAME CUB2I   32 cNE2
ATOMNAME CUB2I   33 cCD2
ATOMNAME CUB2I   34 cHD2

ATOMNAME CUB1H    0 CU  
ATOMNAME CUB1H    1  O  
ATOMNAME CUB1H    2  H  
ATOMNAME CUB1H    3 aCB 
ATOMNAME CUB1H    4 1HB 
ATOMNAME CUB1H    5 2HB 
ATOMNAME CUB1H    6 aCG 
ATOMNAME CUB1H    7 aND1
ATOMNAME CUB1H    8 aCE1
ATOMNAME CUB1H    9 aHE1
ATOMNAME CUB1H   10 aNE2
ATOMNAME CUB1H   11 aCD2
ATOMNAME CUB1H   12 aHD2
ATOMNAME CUB1H   13 bCB 
ATOMNAME CUB1H   14 3HB 
ATOMNAME CUB1H   15 4HB 
ATOMNAME CUB1H   16 bCG 
ATOMNAME CUB1H   17 bND1
ATOMNAME CUB1H   18 bHD1
ATOMNAME CUB1H   19 bCE1
ATOMNAME CUB1H   20 bHE1
ATOMNAME CUB1H   21 bNE2
ATOMNAME CUB1H   22 bCD2
ATOMNAME CUB1H   23 bHD2
ATOMNAME CUB1H   24 cCB 
ATOMNAME CUB1H   25 5HB 
ATOMNAME CUB1H   26 6HB 
ATOMNAME CUB1H   27 cCG 
ATOMNAME CUB1H   28 cND1
ATOMNAME CUB1H   29 cHD1
ATOMNAME CUB1H   30 cCE1
ATOMNAME CUB1H   31 cHE1
ATOMNAME CUB1H   32 cNE2
ATOMNAME CUB1H   33 cCD2
ATOMNAME CUB1H   34 cHD2

ATOMNAME CUB2H    0 CU  
ATOMNAME CUB2H    1  O  
ATOMNAME CUB2H    2  H  
ATOMNAME CUB2H    3 aCB 
ATOMNAME CUB2H    4 1HB 
ATOMNAME CUB2H    5 2HB 
ATOMNAME CUB2H    6 aCG 
ATOMNAME CUB2H    7 aND1
ATOMNAME CUB2H    8 aCE1
ATOMNAME CUB2H    9 aHE1
ATOMNAME CUB2H   10 aNE2
ATOMNAME CUB2H   11 aCD2
ATOMNAME CUB2H   12 aHD2
ATOMNAME CUB2H   13 bCB 
ATOMNAME CUB2H   14 3HB 
ATOMNAME CUB2H   15 4HB 
ATOMNAME CUB2H   16 bCG 
ATOMNAME CUB2H   17 bND1
ATOMNAME CUB2H   18 bHD1
ATOMNAME CUB2H   19 bCE1
ATOMNAME CUB2H   20 bHE1
ATOMNAME CUB2H   21 bNE2
ATOMNAME CUB2H   22 bCD2
ATOMNAME CUB2H   23 bHD2
ATOMNAME CUB2H   24 cCB 
ATOMNAME CUB2H   25 5HB 
ATOMNAME CUB2H   26 6HB 
ATOMNAME CUB2H   27 cCG 
ATOMNAME CUB2H   28 cND1
ATOMNAME CUB2H   29 cHD1
ATOMNAME CUB2H   30 cCE1
ATOMNAME CUB2H   31 cHE1
ATOMNAME CUB2H   32 cNE2
ATOMNAME CUB2H   33 cCD2
ATOMNAME CUB2H   34 cHD2

PROTON   CUB1W      0
PKA      CUB1W      0.0
ELECTRON CUB1W      0
EM       CUB1W      0
RXN      CUB1W      -16.3 

PROTON   CUB2W      0
PKA      CUB2W      0.0
ELECTRON CUB2W      -1
EM       CUB2W      0
RXN      CUB2W      -57.2

PROTON   CUB2I      -1
PKA      CUB2I      9.0
ELECTRON CUB2I      -1
EM       CUB2I      0
RXN      CUB2I      -40.2

PROTON   CUB1H      -1
PKA      CUB1H      9.4
ELECTRON CUB1H      0
EM       CUB1H      0
RXN      CUB1H      -19.4

PROTON   CUB2H      -1
PKA      CUB2H      9.4
ELECTRON CUB2H      -1
EM       CUB2H      0
RXN      CUB2H      -32.2 

#reduced Cub with water ligand
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  CUB1W CU   sp2d      0    aND1 0    bNE2  0   cNE2  0    O
CONNECT  CUB1W  O   sp3       0    CU   0    1H   0    2H
CONNECT  CUB1W 1H   s         0     O
CONNECT  CUB1W 2H   s         0     O
CONNECT  CUB1W aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA
CONNECT  CUB1W 1HB  s         0    aCB
CONNECT  CUB1W 2HB  s         0    aCB
CONNECT  CUB1W aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  CUB1W aND1 sp2       0    aCG  0    aCE1 0    CU  
CONNECT  CUB1W aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  CUB1W aHE1 s         0    aCE1
CONNECT  CUB1W aNE2 sp2       0    aCE1 0    aCD2 LIG  CE2
CONNECT  CUB1W aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  CUB1W aHD2 s         0    aCD2
CONNECT  CUB1W bCB  sp3       0    bCG  0    3HB  0    4HB  LIG   CA
CONNECT  CUB1W 3HB  s         0    bCB
CONNECT  CUB1W 4HB  s         0    bCB
CONNECT  CUB1W bCG  sp2       0    bCB  0    bND1 0    bCD2
CONNECT  CUB1W bND1 sp2       0    bCG  0    bCE1 0    bHD1
CONNECT  CUB1W bHD1 s         0    bND1
CONNECT  CUB1W bCE1 sp2       0    bND1 0    bNE2 0    bHE1
CONNECT  CUB1W bHE1 s         0    bCE1
CONNECT  CUB1W bNE2 sp2       0    bCE1 0    bCD2 0    CU
CONNECT  CUB1W bCD2 sp2       0    bNE2 0    bCG  0    bHD2
CONNECT  CUB1W bHD2 s         0    bCD2
CONNECT  CUB1W cCB  sp3       0    cCG  0    5HB  0    6HB  LIG   CA
CONNECT  CUB1W 5HB  s         0    cCB
CONNECT  CUB1W 6HB  s         0    cCB
CONNECT  CUB1W cCG  sp2       0    cCB  0    cND1 0    cCD2
CONNECT  CUB1W cND1 sp2       0    cCG  0    cCE1 0    cHD1
CONNECT  CUB1W cHD1 s         0    cND1
CONNECT  CUB1W cCE1 sp2       0    cND1 0    cNE2 0    cHE1
CONNECT  CUB1W cHE1 s         0    cCE1
CONNECT  CUB1W cNE2 sp2       0    cCE1 0    cCD2 0    CU
CONNECT  CUB1W cCD2 sp2       0    cNE2 0    cCG  0    cHD2
CONNECT  CUB1W cHD2 s         0    cCD2

CONNECT  CUB2W CU   sp2d      0    aND1 0    bNE2  0   cNE2  0    O
CONNECT  CUB2W  O   sp3       0    CU   0    1H   0    2H
CONNECT  CUB2W 1H   s         0     O
CONNECT  CUB2W 2H   s         0     O
CONNECT  CUB2W aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA
CONNECT  CUB2W 1HB  s         0    aCB
CONNECT  CUB2W 2HB  s         0    aCB
CONNECT  CUB2W aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  CUB2W aND1 sp2       0    aCG  0    aCE1 0    CU  
CONNECT  CUB2W aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  CUB2W aHE1 s         0    aCE1
CONNECT  CUB2W aNE2 sp2       0    aCE1 0    aCD2 LIG  CE2
CONNECT  CUB2W aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  CUB2W aHD2 s         0    aCD2
CONNECT  CUB2W bCB  sp3       0    bCG  0    3HB  0    4HB  LIG   CA
CONNECT  CUB2W 3HB  s         0    bCB
CONNECT  CUB2W 4HB  s         0    bCB
CONNECT  CUB2W bCG  sp2       0    bCB  0    bND1 0    bCD2
CONNECT  CUB2W bND1 sp2       0    bCG  0    bCE1 0    bHD1
CONNECT  CUB2W bHD1 s         0    bND1
CONNECT  CUB2W bCE1 sp2       0    bND1 0    bNE2 0    bHE1
CONNECT  CUB2W bHE1 s         0    bCE1
CONNECT  CUB2W bNE2 sp2       0    bCE1 0    bCD2 0    CU
CONNECT  CUB2W bCD2 sp2       0    bNE2 0    bCG  0    bHD2
CONNECT  CUB2W bHD2 s         0    bCD2
CONNECT  CUB2W cCB  sp3       0    cCG  0    5HB  0    6HB  LIG   CA
CONNECT  CUB2W 5HB  s         0    cCB
CONNECT  CUB2W 6HB  s         0    cCB
CONNECT  CUB2W cCG  sp2       0    cCB  0    cND1 0    cCD2
CONNECT  CUB2W cND1 sp2       0    cCG  0    cCE1 0    cHD1
CONNECT  CUB2W cHD1 s         0    cND1
CONNECT  CUB2W cCE1 sp2       0    cND1 0    cNE2 0    cHE1
CONNECT  CUB2W cHE1 s         0    cCE1
CONNECT  CUB2W cNE2 sp2       0    cCE1 0    cCD2 0    CU
CONNECT  CUB2W cCD2 sp2       0    cNE2 0    cCG  0    cHD2
CONNECT  CUB2W cHD2 s         0    cCD2

CONNECT  CUB2I CU   sp2d      0    aND1 0    bNE2  0   cNE2  0    O
CONNECT  CUB2I  O   sp3       0    CU   0    1H   0    2H
CONNECT  CUB2I 1H   s         0     O
CONNECT  CUB2I 2H   s         0     O
CONNECT  CUB2I aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA
CONNECT  CUB2I 1HB  s         0    aCB
CONNECT  CUB2I 2HB  s         0    aCB
CONNECT  CUB2I aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  CUB2I aND1 sp2       0    aCG  0    aCE1 0    CU  
CONNECT  CUB2I aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  CUB2I aHE1 s         0    aCE1
CONNECT  CUB2I aNE2 sp2       0    aCE1 0    aCD2 LIG  CE2
CONNECT  CUB2I aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  CUB2I aHD2 s         0    aCD2
CONNECT  CUB2I bCB  sp3       0    bCG  0    3HB  0    4HB  LIG   CA
CONNECT  CUB2I 3HB  s         0    bCB
CONNECT  CUB2I 4HB  s         0    bCB
CONNECT  CUB2I bCG  sp2       0    bCB  0    bND1 0    bCD2
CONNECT  CUB2I bND1 sp2       0    bCG  0    bCE1 0    bHD1
CONNECT  CUB2I bHD1 s         0    bND1
CONNECT  CUB2I bCE1 sp2       0    bND1 0    bNE2 0    bHE1
CONNECT  CUB2I bHE1 s         0    bCE1
CONNECT  CUB2I bNE2 sp2       0    bCE1 0    bCD2 0    CU
CONNECT  CUB2I bCD2 sp2       0    bNE2 0    bCG  0    bHD2
CONNECT  CUB2I bHD2 s         0    bCD2
CONNECT  CUB2I cCB  sp3       0    cCG  0    5HB  0    6HB  LIG   CA
CONNECT  CUB2I 5HB  s         0    cCB
CONNECT  CUB2I 6HB  s         0    cCB
CONNECT  CUB2I cCG  sp2       0    cCB  0    cND1 0    cCD2
CONNECT  CUB2I cND1 sp2       0    cCG  0    cCE1 0    cHD1
CONNECT  CUB2I cCE1 sp2       0    cND1 0    cNE2 0    cHE1
CONNECT  CUB2I cHE1 s         0    cCE1
CONNECT  CUB2I cNE2 sp2       0    cCE1 0    cCD2 0    CU
CONNECT  CUB2I cCD2 sp2       0    cNE2 0    cCG  0    cHD2
CONNECT  CUB2I cHD2 s         0    cCD2

CONNECT  CUB1H CU   sp2d      0    aND1 0    bNE2  0   cNE2  0    O
CONNECT  CUB1H  O   sp3       0    CU   0     H 
CONNECT  CUB1H  H   s         0     O
CONNECT  CUB1H aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA
CONNECT  CUB1H 1HB  s         0    aCB
CONNECT  CUB1H 2HB  s         0    aCB
CONNECT  CUB1H aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  CUB1H aND1 sp2       0    aCG  0    aCE1 0    CU  
CONNECT  CUB1H aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  CUB1H aHE1 s         0    aCE1
CONNECT  CUB1H aNE2 sp2       0    aCE1 0    aCD2 LIG  CE2
CONNECT  CUB1H aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  CUB1H aHD2 s         0    aCD2
CONNECT  CUB1H bCB  sp3       0    bCG  0    3HB  0    4HB  LIG   CA
CONNECT  CUB1H 3HB  s         0    bCB
CONNECT  CUB1H 4HB  s         0    bCB
CONNECT  CUB1H bCG  sp2       0    bCB  0    bND1 0    bCD2
CONNECT  CUB1H bND1 sp2       0    bCG  0    bCE1 0    bHD1
CONNECT  CUB1H bHD1 s         0    bND1
CONNECT  CUB1H bCE1 sp2       0    bND1 0    bNE2 0    bHE1
CONNECT  CUB1H bHE1 s         0    bCE1
CONNECT  CUB1H bNE2 sp2       0    bCE1 0    bCD2 0    CU
CONNECT  CUB1H bCD2 sp2       0    bNE2 0    bCG  0    bHD2
CONNECT  CUB1H bHD2 s         0    bCD2
CONNECT  CUB1H cCB  sp3       0    cCG  0    5HB  0    6HB  LIG   CA
CONNECT  CUB1H 5HB  s         0    cCB
CONNECT  CUB1H 6HB  s         0    cCB
CONNECT  CUB1H cCG  sp2       0    cCB  0    cND1 0    cCD2
CONNECT  CUB1H cND1 sp2       0    cCG  0    cCE1 0    cHD1
CONNECT  CUB1H cHD1 s         0    cND1
CONNECT  CUB1H cCE1 sp2       0    cND1 0    cNE2 0    cHE1
CONNECT  CUB1H cHE1 s         0    cCE1
CONNECT  CUB1H cNE2 sp2       0    cCE1 0    cCD2 0    CU
CONNECT  CUB1H cCD2 sp2       0    cNE2 0    cCG  0    cHD2
CONNECT  CUB1H cHD2 s         0    cCD2

CONNECT  CUB2H CU   sp2d      0    aND1 0    bNE2  0   cNE2  0    O
CONNECT  CUB2H  O   sp3       0    CU   0     H   
CONNECT  CUB2H  H   s         0     O
CONNECT  CUB2H aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA
CONNECT  CUB2H 1HB  s         0    aCB
CONNECT  CUB2H 2HB  s         0    aCB
CONNECT  CUB2H aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  CUB2H aND1 sp2       0    aCG  0    aCE1 0    CU  
CONNECT  CUB2H aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  CUB2H aHE1 s         0    aCE1
CONNECT  CUB2H aNE2 sp2       0    aCE1 0    aCD2 LIG  CE2
CONNECT  CUB2H aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  CUB2H aHD2 s         0    aCD2
CONNECT  CUB2H bCB  sp3       0    bCG  0    3HB  0    4HB  LIG   CA
CONNECT  CUB2H 3HB  s         0    bCB
CONNECT  CUB2H 4HB  s         0    bCB
CONNECT  CUB2H bCG  sp2       0    bCB  0    bND1 0    bCD2
CONNECT  CUB2H bND1 sp2       0    bCG  0    bCE1 0    bHD1
CONNECT  CUB2H bHD1 s         0    bND1
CONNECT  CUB2H bCE1 sp2       0    bND1 0    bNE2 0    bHE1
CONNECT  CUB2H bHE1 s         0    bCE1
CONNECT  CUB2H bNE2 sp2       0    bCE1 0    bCD2 0    CU
CONNECT  CUB2H bCD2 sp2       0    bNE2 0    bCG  0    bHD2
CONNECT  CUB2H bHD2 s         0    bCD2
CONNECT  CUB2H cCB  sp3       0    cCG  0    5HB  0    6HB  LIG   CA
CONNECT  CUB2H 5HB  s         0    cCB
CONNECT  CUB2H 6HB  s         0    cCB
CONNECT  CUB2H cCG  sp2       0    cCB  0    cND1 0    cCD2
CONNECT  CUB2H cND1 sp2       0    cCG  0    cCE1 0    cHD1
CONNECT  CUB2H cHD1 s         0    cND1
CONNECT  CUB2H cCE1 sp2       0    cND1 0    cNE2 0    cHE1
CONNECT  CUB2H cHE1 s         0    cCE1
CONNECT  CUB2H cNE2 sp2       0    cCE1 0    cCD2 0    CU
CONNECT  CUB2H cCD2 sp2       0    cNE2 0    cCG  0    cHD2
CONNECT  CUB2H cHD2 s         0    cCD2

RADIUS   CUB   CU   1.17
RADIUS   CUB    O   1.60
RADIUS   CUB    H   1.00
RADIUS   CUB   1H   1.00
RADIUS   CUB   2H   1.00
RADIUS   CUB   aCB  2.00
RADIUS   CUB   1HB  0.00
RADIUS   CUB   2HB  0.00
RADIUS   CUB   aCG  1.70
RADIUS   CUB   aND1 1.50
RADIUS   CUB   aHD1 1.00
RADIUS   CUB   aCE1 1.70
RADIUS   CUB   aHE1 1.00
RADIUS   CUB   aNE2 1.50
RADIUS   CUB   aCD2 1.70
RADIUS   CUB   aHD2 1.00
RADIUS   CUB   bCB  2.00
RADIUS   CUB   3HB  0.00
RADIUS   CUB   4HB  0.00
RADIUS   CUB   bCG  1.70
RADIUS   CUB   bND1 1.50
RADIUS   CUB   bHD1 1.00
RADIUS   CUB   bCE1 1.70
RADIUS   CUB   bHE1 1.00
RADIUS   CUB   bNE2 1.50
RADIUS   CUB   bHE2 1.00
RADIUS   CUB   bCD2 1.70
RADIUS   CUB   bHD2 1.00
RADIUS   CUB   cCB  2.00
RADIUS   CUB   5HB  0.00
RADIUS   CUB   6HB  0.00
RADIUS   CUB   cCG  1.70
RADIUS   CUB   cND1 1.50
RADIUS   CUB   cHD1 1.00
RADIUS   CUB   cCE1 1.70
RADIUS   CUB   cHE1 1.00
RADIUS   CUB   cNE2 1.50
RADIUS   CUB   cHE2 1.00
RADIUS   CUB   cCD2 1.70
RADIUS   CUB   cHD2 1.00

CHARGE   CUB1W aCB      0.125
CHARGE   CUB1W 1HB      0.000
CHARGE   CUB1W 2HB      0.000
CHARGE   CUB1W aCG      0.155
CHARGE   CUB1W aND1      -0.560
CHARGE   CUB1W aCE1      0.155
CHARGE   CUB1W aHE1      0.125
CHARGE   CUB1W aNE2      0.0
CHARGE   CUB1W aCD2      -0.125
CHARGE   CUB1W aHD2      0.125
CHARGE   CUB1W bCB      0.125
CHARGE   CUB1W 3HB      0.000
CHARGE   CUB1W 4HB      0.000
CHARGE   CUB1W bCG      0.155
CHARGE   CUB1W bND1      -0.400
CHARGE   CUB1W bHD1      0.400
CHARGE   CUB1W bCE1      0.155
CHARGE   CUB1W bHE1      0.125
CHARGE   CUB1W bNE2      -0.560
CHARGE   CUB1W bCD2      -0.125
CHARGE   CUB1W bHD2      0.125
CHARGE   CUB1W cCB      0.125
CHARGE   CUB1W 5HB      0.000
CHARGE   CUB1W 6HB      0.000
CHARGE   CUB1W cCG      0.155
CHARGE   CUB1W cND1      -0.400
CHARGE   CUB1W cHD1      0.400
CHARGE   CUB1W cCE1      0.155
CHARGE   CUB1W cHE1      0.125
CHARGE   CUB1W cNE2      -0.560
CHARGE   CUB1W cCD2      -0.125
CHARGE   CUB1W cHD2      0.125
CHARGE   CUB1W CU      1.000
CHARGE   CUB1W O      -0.800
CHARGE   CUB1W 1H      0.400
CHARGE   CUB1W 2H      0.400

CHARGE   CUB2W aCB      0.125
CHARGE   CUB2W 1HB      0.000
CHARGE   CUB2W 2HB      0.000
CHARGE   CUB2W aCG      0.155
CHARGE   CUB2W aND1      -0.560
CHARGE   CUB2W aCE1      0.155
CHARGE   CUB2W aHE1      0.125
CHARGE   CUB2W aNE2      0.0
CHARGE   CUB2W aCD2      -0.125
CHARGE   CUB2W aHD2      0.125
CHARGE   CUB2W bCB      0.125
CHARGE   CUB2W 3HB      0.000
CHARGE   CUB2W 4HB      0.000
CHARGE   CUB2W bCG      0.155
CHARGE   CUB2W bND1      -0.400
CHARGE   CUB2W bHD1      0.400
CHARGE   CUB2W bCE1      0.155
CHARGE   CUB2W bHE1      0.125
CHARGE   CUB2W bNE2      -0.560
CHARGE   CUB2W bCD2      -0.125
CHARGE   CUB2W bHD2      0.125
CHARGE   CUB2W cCB      0.125
CHARGE   CUB2W 5HB      0.000
CHARGE   CUB2W 6HB      0.000
CHARGE   CUB2W cCG      0.155
CHARGE   CUB2W cND1      -0.400
CHARGE   CUB2W cHD1      0.400
CHARGE   CUB2W cCE1      0.155
CHARGE   CUB2W cHE1      0.125
CHARGE   CUB2W cNE2      -0.560
CHARGE   CUB2W cCD2      -0.125
CHARGE   CUB2W cHD2      0.125
CHARGE   CUB2W CU      2.000
CHARGE   CUB2W O      -0.800
CHARGE   CUB2W 1H      0.400
CHARGE   CUB2W 2H      0.400

CHARGE   CUB2I aCB      0.125
CHARGE   CUB2I 1HB      0.000
CHARGE   CUB2I 2HB      0.000
CHARGE   CUB2I aCG      0.155
CHARGE   CUB2I aND1      -0.560
CHARGE   CUB2I aCE1      0.155
CHARGE   CUB2I aHE1      0.125
CHARGE   CUB2I aNE2      0.0
CHARGE   CUB2I aCD2      -0.125
CHARGE   CUB2I aHD2      0.125
CHARGE   CUB2I bCB      0.125
CHARGE   CUB2I 3HB      0.000
CHARGE   CUB2I 4HB      0.000
CHARGE   CUB2I bCG      0.155
CHARGE   CUB2I bND1     -0.400
CHARGE   CUB2I bHD1     0.400
CHARGE   CUB2I bCE1     0.155
CHARGE   CUB2I bHE1     0.125
CHARGE   CUB2I bNE2     -0.560
CHARGE   CUB2I bCD2     -0.125
CHARGE   CUB2I bHD2     0.125
CHARGE   CUB2I cCB      -0.272
CHARGE   CUB2I 5HB      0.000
CHARGE   CUB2I 6HB      0.000
CHARGE   CUB2I cCG      0.548
CHARGE   CUB2I cND1     -0.917
CHARGE   CUB2I cCE1     0.282
CHARGE   CUB2I cHE1     -0.003
CHARGE   CUB2I cNE2     -0.917
CHARGE   CUB2I cCD2     0.282
CHARGE   CUB2I cHD2     -0.003
CHARGE   CUB2I CU      2.000
CHARGE   CUB2I O      -0.800
CHARGE   CUB2I 1H      0.400
CHARGE   CUB2I 2H      0.400

CHARGE   CUB1H aCB      0.125
CHARGE   CUB1H 1HB      0.000
CHARGE   CUB1H 2HB      0.000
CHARGE   CUB1H aCG      0.155
CHARGE   CUB1H aND1      -0.560
CHARGE   CUB1H aCE1      0.155
CHARGE   CUB1H aHE1      0.125
CHARGE   CUB1H aNE2      0.0
CHARGE   CUB1H aCD2      -0.125
CHARGE   CUB1H aHD2      0.125
CHARGE   CUB1H bCB      0.125
CHARGE   CUB1H 3HB      0.000
CHARGE   CUB1H 4HB      0.000
CHARGE   CUB1H bCG      0.155
CHARGE   CUB1H bND1      -0.400
CHARGE   CUB1H bHD1      0.400
CHARGE   CUB1H bCE1      0.155
CHARGE   CUB1H bHE1      0.125
CHARGE   CUB1H bNE2      -0.560
CHARGE   CUB1H bCD2      -0.125
CHARGE   CUB1H bHD2      0.125
CHARGE   CUB1H cCB      0.125
CHARGE   CUB1H 5HB      0.000
CHARGE   CUB1H 6HB      0.000
CHARGE   CUB1H cCG      0.155
CHARGE   CUB1H cND1      -0.400
CHARGE   CUB1H cHD1      0.400
CHARGE   CUB1H cCE1      0.155
CHARGE   CUB1H cHE1      0.125
CHARGE   CUB1H cNE2      -0.560
CHARGE   CUB1H cCD2      -0.125
CHARGE   CUB1H cHD2      0.125
CHARGE   CUB1H CU      1.000
CHARGE   CUB1H O      -1.200
CHARGE   CUB1H H      0.200

CHARGE   CUB2H aCB      0.125
CHARGE   CUB2H 1HB      0.000
CHARGE   CUB2H 2HB      0.000
CHARGE   CUB2H aCG      0.155
CHARGE   CUB2H aND1      -0.560
CHARGE   CUB2H aCE1      0.155
CHARGE   CUB2H aHE1      0.125
CHARGE   CUB2H aNE2      0.0
CHARGE   CUB2H aCD2      -0.125
CHARGE   CUB2H aHD2      0.125
CHARGE   CUB2H bCB      0.125
CHARGE   CUB2H 3HB      0.000
CHARGE   CUB2H 4HB      0.000
CHARGE   CUB2H bCG      0.155
CHARGE   CUB2H bND1      -0.400
CHARGE   CUB2H bHD1      0.400
CHARGE   CUB2H bCE1      0.155
CHARGE   CUB2H bHE1      0.125
CHARGE   CUB2H bNE2      -0.560
CHARGE   CUB2H bCD2      -0.125
CHARGE   CUB2H bHD2      0.125
CHARGE   CUB2H cCB      0.125
CHARGE   CUB2H 5HB      0.000
CHARGE   CUB2H 6HB      0.000
CHARGE   CUB2H cCG      0.155
CHARGE   CUB2H cND1      -0.400
CHARGE   CUB2H cHD1      0.400
CHARGE   CUB2H cCE1      0.155
CHARGE   CUB2H cHE1      0.125
CHARGE   CUB2H cNE2      -0.560
CHARGE   CUB2H cCD2      -0.125
CHARGE   CUB2H cHD2      0.125
CHARGE   CUB2H CU      2.000
CHARGE   CUB2H O      -1.200
CHARGE   CUB2H H      0.200

TORSION  CUB    H    O   CU   aND1  f      0.000        12      0.00
TORSION  CUB   1H    O   CU   aND1  f      0.000        12      0.00
